< Back to small molecule database

Demethylbellidifolin

E3L047006
Internal ID: BDB047006
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB047006/BDB047006.sdf
Basic Properties
Compound ID
E3L047006
Internal ID
BDB047006
Molecular formula
C13H8O6
Molecular weight
260.201000
Exact mass
260.032088
XLogP
1.7686
TPSA
111.1300
HBA / HBD
6 / 4
Rotatable bonds
0
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 2713.00000000 nM
1 activity record(s) imported
InChIKey
MPXAWSABMVLIBU-UHFFFAOYSA-N
SMILES
O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12
Aliases
BDBM50155426 (preferred) Demethylbellidifolin (source_name) BDBM50155426 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50155426 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50155426 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID5281626 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047006/BDB047006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047006/BDB047006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047006/BDB047006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047006/BDB047006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047006/BDB047006.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50155426 IC50 2713 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1